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ASINEX-ZINC01738398

 MMsINC code: MMs00255984
Type: Neutral
Formula: C25H30N2O4
SMILES:   O(CC(=O)NC(Cc1c2c([nH]c1)cccc2)C(OCC)=O)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C25H30N2O4/c1-5-30-25(29)22(13-18-14-26-21-9-7-6-8-20(18)21)27-24(28)15-31-23-12-17(4)10-11-19(23)16(2)3/h6-12,14,16,22,26H,5,13,15H2,1-4H3,(H,27,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -6.12731  SlogP: 4.26909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188798  Sterimol/B1: 2.55403  Sterimol/B2: 5.29109  Sterimol/B3: 5.65949
  Sterimol/B4: 11.688  Sterimol/L: 16.2902 
 
 Surface and Volume Properties
  Accessible surface: 770.994  Positive charged surface: 503.319  Negative charged surface: 263.494  Volume: 427.125
  Hydrophobic surface: 603.608  Hydrophilic surface: 167.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.